(4-Methanesulfonamidophenyl)boronic acid

HCID 2773537CAS 380430-57-9

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Grundinformationen

Standard-SMILES: CS(=O)(=O)Nc1ccc(B(O)O)cc1
InChIKey: NDVJJEADFLTFCD-UHFFFAOYSA-N
Summenformel: C7H10BNO4S
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 215,0423591

Namen und Bezeichner

Bevorzugter Name: (4-Methanesulfonamidophenyl)boronic acid
IUPAC: [4-(methanesulfonamido)phenyl]boronic acid
Englischer Name: 4-(METHYLSULFONYLAMINO)PHENYLBORONIC ACID
Summenformel: C7H10BNO4S
Molmasse: 215.03

Namen und Synonyme

(4-methanesulfonamidophenyl)boronic Acid(4-(METHYLSULFONAMIDO)PHENYL)BORONIC ACID[4-(Methylsulfonamido)phenyl]boronic acidRefChem:402908687-024-0380430-57-94-(Methylsulfonylamino)phenylboronic acid4-METHYLSULFONYLAMINOPHENYLBORONIC ACID[4-(methanesulfonamido)phenyl]boronic acid4-(Methylsulfonamido)phenylboronic Acid4-Methanesulfonylaminophenylboronic acid4-(Methanesulfonylamino)phenylboronic acid

Weitere Namen anzeigen

AKOS BRN-0584N-4-METHANESULFONAMIDEPHENYLBORONIC ACID4-N-(METHANESULFONAMIDE)PHENYLBORONIC ACID(4-METHYLSULFONYL)AMINOBENZENEBORONIC ACIDN-4-MethanesulfonaMidephenylboronic acid >=95%4-(Methylsulphonyl)aminobenzeneboronic acid 95%

MFCD021794734-[(Methylsulphonyl)amino]benzeneboronic acid4-(Methylsulfonylamino)phenylboronicacidBORONIC ACID, [4-[(METHYLSULFONYL)AMINO]PHENYL]-{4-[(methylsulfonyl)amino]phenyl}boronic acidSCHEMBL1316264-(Mesylamino)phenylboronic acidDTXSID20378536

Datenbank-Bezeichner

CAS: 380430-57-9
PubChem CID: 2773537
DTXSID: DTXSID20378536
EC Number: 687-024-0

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 95 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 266

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-154°C
Siedepunkt: 421.8 · 421.8±55.0 °C(Predicted)
Dichte: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: solid
pka: 8.42 · 8.42±0.10(Predicted)
Farbe: Beige
InChI: 1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
InChIKey: NDVJJEADFLTFCD-UHFFFAOYSA-N
SMILES: CS(=O)(=O)Nc1ccc(cc1)B(O)O
CAS Datenbank: 380430 · 380430-57-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 1
hs_code: 2931900090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of:• ;Potent and selective inhibitors of IKK-β1• ;Inhibitors for treatment of osteoporosis2• ;Inhibitors of human farnesyl pyrophosphate synthase3• ;Suzuki-type Pd(0) coupling reactions in the synthesis of 2-arylpurines as Cdk inhibitors4